1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine

C56H62N16O4 — CID 90100161

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(N5CCOCC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCOCC5)cc4C)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C56H62N16O4/c1-37-29-41(67-21-25-75-26-22-67)5-7-45(37)71(49-31-39(9-11-61-49)53-63-43-33-59-35-47(73-3)51(43)55(65-53)69-17-13-57-14-18-69)72(46-8-6-42(30-38(46)2)68-23-27-76-28-24-68)50-32-40(10-12-62-50)54-64-44-34-60-36-48(74-4)52(44)56(66-54)70-19-15-58-16-20-70/h5-12,29-36,57-58H,13-28H2,1-4H3
InChIKeyCKJAYSXFMUPMKM-UHFFFAOYSA-N
MW1023.22 g/mol
LogP6.50
Rot. Bonds13

About 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine (PubChem CID 90100161) has the molecular formula C56H62N16O4 and a molecular weight of 1023.22 g/mol. Its IUPAC name is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine.

Molecular Properties

Compound Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine
PubChem CID90100161
Molecular FormulaC56H62N16O4
Molecular Weight1023.22 g/mol
Exact Mass1022.51
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(N5CCOCC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCOCC5)cc4C)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C56H62N16O4/c1-37-29-41(67-21-25-75-26-22-67)5-7-45(37)71(49-31-39(9-11-61-49)53-63-43-33-59-35-47(73-3)51(43)55(65-53)69-17-13-57-14-18-69)72(46-8-6-42(30-38(46)2)68-23-27-76-28-24-68)50-32-40(10-12-62-50)54-64-44-34-60-36-48(74-4)52(44)56(66-54)70-19-15-58-16-20-70/h5-12,29-36,57-58H,13-28H2,1-4H3
InChIKeyCKJAYSXFMUPMKM-UHFFFAOYSA-N
XLogP6.50
TPSA183.54 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.22
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine?
The IUPAC name of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine (CID 90100161) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine.
What is the SMILES notation for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine?
The canonical SMILES for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine is COc1cncc2nc(-c3ccnc(N(c4ccc(N5CCOCC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCOCC5)cc4C)c3)nc(N3CCNCC3)c12.
What is the InChIKey of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine?
The InChIKey is CKJAYSXFMUPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N16O4/c1-37-29-41(67-21-25-75-26-22-67)5-7-45(37)71(49-31-39(9-11-61-49)53-63-43-33-59-35-47(73-3)51(43)55(65-53)69-17-13-57-14-18-69)72(46-8-6-42(30-38(46)2)68-23-27-76-28-24-68)50-32-40(10-12-62-50)54-64-44-34-60-36-48(74-4)52(44)56(66-54)70-19-15-58-16-20-70/h5-12,29-36,57-58H,13-28H2,1-4H3.
What are the key properties of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine has a molecular weight of 1023.22 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine is sourced from PubChem (CID 90100161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).